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KEYORGANICS-ZINC01395048

 MMsINC code: MMs02102488
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(Cc1ccc(cc1)C)c1c2c(ccc1C(=O)c1cn(nc1)C(C)(C)C)cccc2
InChI:   InChI=1/C26H26N2O2/c1-18-9-11-19(12-10-18)17-30-25-22-8-6-5-7-20(22)13-14-23(25)24(29)21-15-27-28(16-21)26(2,3)4/h5-16H,17H2,1-4H3

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Potential Energy
Epot(MMFF94)=116.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.93945  SlogP: 6.48762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104144  Sterimol/B1: 2.23912  Sterimol/B2: 3.70369  Sterimol/B3: 4.65208
  Sterimol/B4: 11.5262  Sterimol/L: 16.2304 
 
 Surface and Volume Properties
  Accessible surface: 681.542  Positive charged surface: 402.052  Negative charged surface: 270.164  Volume: 408.5
  Hydrophobic surface: 582.043  Hydrophilic surface: 99.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.